3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione

C24H39N3O11S — CID 145391029

About 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione

3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione (PubChem CID 145391029) has the molecular formula C24H39N3O11S and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione
• PubChem CID: 145391029
• Molecular Formula: C24H39N3O11S
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione
• SMILES: C#CCOCCOCCOCCOCCOCCC(=O)N(CCC(=O)S)CCC(=O)ON.O=C1CCC(=O)N1
• InChI: InChI=1S/C20H34N2O9S.C4H5NO2/c1-2-8-26-10-12-28-14-16-30-17-15-29-13-11-27-9-5-18(23)22(7-4-20(25)32)6-3-19(24)31-21;6-3-1-2-4(7)5-3/h1H,3-17,21H2,(H,25,32);1-2H2,(H,5,6,7)
• InChIKey: DZMMIGQHDUNCTE-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 182.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione?

The IUPAC name of 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione (CID 145391029) is 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione?

The canonical SMILES for 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione is C#CCOCCOCCOCCOCCOCCC(=O)N(CCC(=O)S)CCC(=O)ON.O=C1CCC(=O)N1.

What is the InChIKey of 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione?

The InChIKey is DZMMIGQHDUNCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O9S.C4H5NO2/c1-2-8-26-10-12-28-14-16-30-17-15-29-13-11-27-9-5-18(23)22(7-4-20(25)32)6-3-19(24)31-21;6-3-1-2-4(7)5-3/h1H,3-17,21H2,(H,25,32);1-2H2,(H,5,6,7).

What are the key properties of 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione?

3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione has a molecular weight of 577.65 g/mol, XLogP of -1.00, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-aminooxy-3-oxopropyl)-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoyl]amino]propanethioic S-acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 145391029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).